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PUBCHEM-ZINC05502506

 MMsINC code: MMs03289547
Type: Neutral
Formula: C8H11N5O3
SMILES:   O=C1N=C(NC(\C=C/N(C)C)=C1[N+](=O)[O-])N
InChI:   InChI=1/C8H11N5O3/c1-12(2)4-3-5-6(13(15)16)7(14)11-8(9)10-5/h3-4H,1-2H3,(H3,9,10,11,14)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -1.90933  SlogP: -1.0055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157828  Sterimol/B1: 2.53483  Sterimol/B2: 2.59431  Sterimol/B3: 4.42044
  Sterimol/B4: 5.59319  Sterimol/L: 11.8998 
 
 Surface and Volume Properties
  Accessible surface: 412.463  Positive charged surface: 271.266  Negative charged surface: 141.196  Volume: 194.375
  Hydrophobic surface: 182.928  Hydrophilic surface: 229.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.